| Reference Label | Details |
|---|---|
| Ruscic G3B3 | G3B3LYP calculation; B3LYP/6-31G(d) frequencies are scaled by 0.9614 (see Scott 1996) |
| Scott 1994 | A.P. Scott, R.H. Nobes, H.F. Schaefer III, and L. Radom, J. Am. Chem. Soc. 116, 10159-10164 (1994) The Wolff Rearrangement: The Relevant Portion of the Oxirene-Ketene Potential Energy Hypersurface |
| Girard 2003 | Y. Girard and P. Chaquin, J. Phys. Chem. A 107, 10462-10470 (2003) Addition Reactions of 1D and 3P Atomic Oxygen with Acetylene. Potential Energy Surfaces and Stability of the Primary Products. Is Oxirene Only a Triplet Molecule? A Theoretical Study |